#------------------------------------------------------------------------------
#$Date: 2024-12-06 22:37:56 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296691 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/01/7160177.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7160177
loop_
_publ_author_name
'Liu, Xiaobing'
'Ban, Yong-Liang'
'Liu, Yanjie'
'Zhuang, Mengdie'
'Zhou, Yao'
_publ_section_title
;
 Palladium-catalyzed C-H bond activation and decarboxylation for the
 assembly of indolo[1,2-f]phenanthridine.
;
_journal_issue                   47
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              9188
_journal_page_last               9191
_journal_paper_doi               10.1039/d4ob01383b
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C23 H19 N O3'
_chemical_formula_sum            'C23 H19 N O3'
_chemical_formula_weight         357.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc25pg2f
_audit_creation_date             2020-07-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-15 deposited with the CCDC.	2024-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.796(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5848(15)
_cell_length_b                   8.7233(10)
_cell_length_c                   15.8098(18)
_cell_measurement_reflns_used    2187
_cell_measurement_temperature    300
_cell_measurement_theta_max      28.6160
_cell_measurement_theta_min      3.9940
_cell_volume                     1811.0(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      300
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0606
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  35.00   1.00    5.00    --   15.65 -38.00  90.00   63
  2  ω    -19.00  19.00   1.00    5.00    --   15.65 -99.00 -30.00   38
  3  ω    -49.00 -11.00   1.00    5.00    --   15.65 -57.00  30.00   38
  4  ω     -1.00  81.00   1.00    5.00    --   15.65  57.00-120.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0505907000
_diffrn_orient_matrix_UB_12      -0.0230108000
_diffrn_orient_matrix_UB_13      0.0111377000
_diffrn_orient_matrix_UB_21      -0.0047150000
_diffrn_orient_matrix_UB_22      0.0307658000
_diffrn_orient_matrix_UB_23      -0.0432599000
_diffrn_orient_matrix_UB_31      0.0183026000
_diffrn_orient_matrix_UB_32      0.0716713000
_diffrn_orient_matrix_UB_33      0.0221052000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8360
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.246
_diffrn_reflns_theta_min         3.441
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4122
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0658P)²+0.1367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1626
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2264
_reflns_number_total             4122
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob01383b2.cif
_cod_data_source_block           exp_8115
_cod_depositor_comments          'Adding full bibliography for 7160177.cif.'
_cod_database_code               7160177
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.990
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O004-C00R \\sim O004-C14
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O004, C00R
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O004, C14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=1-FVAR(1)
 Sof(C00R)=Sof(H00P)=Sof(H00Q)=Sof(H00R)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00F(H00F), C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O)
5.b Idealised Me refined as rotating group:
 C00P(H00A,H00B,H00C), C00Q(H00D,H00E,H00I), C00R(H00P,H00Q,H00R), C14(H14A,
 H14B,H14C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.467
_oxdiff_exptl_absorpt_empirical_full_min 0.629
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.25637(10) 0.4801(2) 0.63173(10) 0.0510(5) Uani 1 1 d . . . . .
O002 O 0.19509(10) 0.6626(2) 0.49032(10) 0.0516(5) Uani 1 1 d . . . . .
N003 N 0.68075(12) 0.5922(2) 0.65007(12) 0.0364(5) Uani 1 1 d . . . . .
O004 O 1.03005(11) 0.2978(3) 0.90154(12) 0.0721(6) Uani 1 1 d D U . . .
C005 C 0.50326(15) 0.5638(3) 0.62770(14) 0.0330(5) Uani 1 1 d . . . . .
C006 C 0.33127(15) 0.5360(3) 0.61021(14) 0.0373(6) Uani 1 1 d . . . . .
C007 C 0.54649(15) 0.7347(3) 0.52568(14) 0.0361(5) Uani 1 1 d . . . . .
C008 C 0.43275(14) 0.4992(3) 0.65607(14) 0.0368(5) Uani 1 1 d . . . . .
H008 H 0.455029 0.430965 0.706268 0.044 Uiso 1 1 calc R . . . .
C009 C 0.65029(15) 0.6968(3) 0.57476(14) 0.0354(5) Uani 1 1 d . . . . .
C00A C 0.47106(15) 0.6679(3) 0.55382(14) 0.0340(5) Uani 1 1 d . . . . .
C00B C 0.60958(15) 0.5204(3) 0.67547(14) 0.0346(5) Uani 1 1 d . . . . .
C00C C 0.29791(15) 0.6376(3) 0.53347(14) 0.0385(6) Uani 1 1 d . . . . .
C00D C 0.77717(15) 0.5315(3) 0.70851(14) 0.0383(6) Uani 1 1 d . . . . .
C00E C 0.76374(16) 0.4224(3) 0.76760(15) 0.0416(6) Uani 1 1 d . . . . .
C00F C 0.36655(15) 0.7017(3) 0.50706(14) 0.0392(6) Uani 1 1 d . . . . .
H00F H 0.343689 0.769752 0.456752 0.047 Uiso 1 1 calc R . . . .
C00G C 0.65856(15) 0.4171(3) 0.74529(15) 0.0420(6) Uani 1 1 d . . . . .
H00G H 0.628298 0.354091 0.773398 0.050 Uiso 1 1 calc R . . . .
C00H C 0.51883(17) 0.8359(3) 0.45035(16) 0.0493(6) Uani 1 1 d . . . . .
H00H H 0.450612 0.862743 0.417468 0.059 Uiso 1 1 calc R . . . .
C00I C 0.94245(16) 0.3695(3) 0.84058(16) 0.0507(7) Uani 1 1 d . . . . .
C00J C 0.87745(16) 0.5573(3) 0.71959(16) 0.0513(7) Uani 1 1 d . . . . .
H00J H 0.888929 0.630163 0.682313 0.062 Uiso 1 1 calc R . . . .
C00K C 0.58762(19) 0.8973(3) 0.42275(18) 0.0543(7) Uani 1 1 d . . . . .
H00K H 0.566108 0.963578 0.371640 0.065 Uiso 1 1 calc R . . . .
C00L C 0.71782(16) 0.7645(3) 0.54432(16) 0.0512(7) Uani 1 1 d . . . . .
H00L H 0.786763 0.741654 0.576728 0.061 Uiso 1 1 calc R . . . .
C00M C 0.84708(16) 0.3406(3) 0.83402(16) 0.0509(7) Uani 1 1 d . . . . .
H00M H 0.837731 0.268364 0.872805 0.061 Uiso 1 1 calc R . . . .
C00N C 0.68831(19) 0.8606(3) 0.47090(17) 0.0551(7) Uani 1 1 d . . . . .
H00N H 0.735980 0.901750 0.452939 0.066 Uiso 1 1 calc R . . . .
C00O C 0.95595(16) 0.4788(3) 0.78274(17) 0.0552(7) Uani 1 1 d . . . . .
H00O H 1.021096 0.497483 0.788252 0.066 Uiso 1 1 calc R . . . .
C00P C 0.15700(17) 0.7732(3) 0.41694(17) 0.0603(8) Uani 1 1 d . . . . .
H00A H 0.174799 0.743558 0.367505 0.090 Uiso 1 1 calc GR . . . .
H00B H 0.186263 0.871502 0.441086 0.090 Uiso 1 1 calc GR . . . .
H00C H 0.084249 0.779123 0.392723 0.090 Uiso 1 1 calc GR . . . .
C00Q C 0.2868(2) 0.3887(4) 0.71347(19) 0.0765(10) Uani 1 1 d . . . . .
H00D H 0.319262 0.297267 0.706188 0.115 Uiso 1 1 calc GR . . . .
H00E H 0.228035 0.361546 0.722791 0.115 Uiso 1 1 calc GR . . . .
H00I H 0.333628 0.445339 0.766864 0.115 Uiso 1 1 calc GR . . . .
C00R C 1.0169(16) 0.166(2) 0.9518(17) 0.088(4) Uani 0.57(5) 1 d D U P A 1
H00P H 0.989214 0.199045 0.993751 0.131 Uiso 0.57(5) 1 calc GR . P A 1
H00Q H 1.081721 0.117748 0.987109 0.131 Uiso 0.57(5) 1 calc GR . P A 1
H00R H 0.971264 0.093916 0.907517 0.131 Uiso 0.57(5) 1 calc GR . P A 1
C14 C 1.030(2) 0.226(6) 0.982(2) 0.110(9) Uani 0.43(5) 1 d D U P A 2
H14A H 1.017031 0.301281 1.019641 0.166 Uiso 0.43(5) 1 calc GR . P A 2
H14B H 1.095191 0.179427 1.017892 0.166 Uiso 0.43(5) 1 calc GR . P A 2
H14C H 0.977961 0.148943 0.962555 0.166 Uiso 0.43(5) 1 calc GR . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C006 O001 C00Q 117.46(17) . . ?
C00C O002 C00P 117.97(18) . . ?
C009 N003 C00B 121.80(17) . . ?
C00D N003 C009 130.97(18) . . ?
C00D N003 C00B 107.13(18) . . ?
C00I O004 C00R 116.1(9) . . ?
C00I O004 C14 117.9(12) . . ?
C008 C005 C00B 119.62(19) . . ?
C00A C005 C008 120.22(18) . . ?
C00A C005 C00B 120.16(19) . . ?
O001 C006 C008 125.4(2) . . ?
O001 C006 C00C 115.14(18) . . ?
C008 C006 C00C 119.4(2) . . ?
C009 C007 C00A 120.4(2) . . ?
C00H C007 C009 117.5(2) . . ?
C00H C007 C00A 122.12(19) . . ?
C005 C008 H008 119.7 . . ?
C006 C008 C005 120.5(2) . . ?
C006 C008 H008 119.7 . . ?
C007 C009 N003 119.07(19) . . ?
C00L C009 N003 123.55(19) . . ?
C00L C009 C007 117.4(2) . . ?
C005 C00A C007 119.22(18) . . ?
C005 C00A C00F 118.13(19) . . ?
C00F C00A C007 122.62(19) . . ?
N003 C00B C005 119.22(19) . . ?
C00G C00B N003 109.44(18) . . ?
C00G C00B C005 131.3(2) . . ?
O002 C00C C006 115.04(19) . . ?
C00F C00C O002 125.0(2) . . ?
C00F C00C C006 119.92(19) . . ?
N003 C00D C00J 134.9(2) . . ?
C00E C00D N003 107.62(18) . . ?
C00E C00D C00J 117.5(2) . . ?
C00D C00E C00G 107.8(2) . . ?
C00D C00E C00M 121.0(2) . . ?
C00M C00E C00G 131.3(2) . . ?
C00A C00F H00F 119.1 . . ?
C00C C00F C00A 121.7(2) . . ?
C00C C00F H00F 119.1 . . ?
C00B C00G C00E 108.0(2) . . ?
C00B C00G H00G 126.0 . . ?
C00E C00G H00G 126.0 . . ?
C007 C00H H00H 118.6 . . ?
C00K C00H C007 122.8(2) . . ?
C00K C00H H00H 118.6 . . ?
O004 C00I C00M 125.0(3) . . ?
O004 C00I C00O 114.8(2) . . ?
C00M C00I C00O 120.3(2) . . ?
C00D C00J H00J 119.5 . . ?
C00O C00J C00D 121.0(2) . . ?
C00O C00J H00J 119.5 . . ?
C00H C00K H00K 120.3 . . ?
C00H C00K C00N 119.4(2) . . ?
C00N C00K H00K 120.3 . . ?
C009 C00L H00L 118.3 . . ?
C00N C00L C009 123.5(2) . . ?
C00N C00L H00L 118.3 . . ?
C00E C00M H00M 120.6 . . ?
C00I C00M C00E 118.8(2) . . ?
C00I C00M H00M 120.6 . . ?
C00K C00N H00N 120.3 . . ?
C00L C00N C00K 119.4(2) . . ?
C00L C00N H00N 120.3 . . ?
C00I C00O H00O 119.3 . . ?
C00J C00O C00I 121.5(2) . . ?
C00J C00O H00O 119.3 . . ?
O002 C00P H00A 109.5 . . ?
O002 C00P H00B 109.5 . . ?
O002 C00P H00C 109.5 . . ?
H00A C00P H00B 109.5 . . ?
H00A C00P H00C 109.5 . . ?
H00B C00P H00C 109.5 . . ?
O001 C00Q H00D 109.5 . . ?
O001 C00Q H00E 109.5 . . ?
O001 C00Q H00I 109.5 . . ?
H00D C00Q H00E 109.5 . . ?
H00D C00Q H00I 109.5 . . ?
H00E C00Q H00I 109.5 . . ?
O004 C00R H00P 109.5 . . ?
O004 C00R H00Q 109.5 . . ?
O004 C00R H00R 109.5 . . ?
H00P C00R H00Q 109.5 . . ?
H00P C00R H00R 109.5 . . ?
H00Q C00R H00R 109.5 . . ?
O004 C14 H14A 109.5 . . ?
O004 C14 H14B 109.5 . . ?
O004 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C006 1.367(2) . ?
O001 C00Q 1.415(3) . ?
O002 C00C 1.368(2) . ?
O002 C00P 1.423(3) . ?
N003 C009 1.410(3) . ?
N003 C00B 1.412(3) . ?
N003 C00D 1.407(3) . ?
O004 C00I 1.371(3) . ?
O004 C00R 1.457(9) . ?
O004 C14 1.416(11) . ?
C005 C008 1.406(3) . ?
C005 C00A 1.390(3) . ?
C005 C00B 1.449(3) . ?
C006 C008 1.373(3) . ?
C006 C00C 1.407(3) . ?
C007 C009 1.408(3) . ?
C007 C00A 1.474(3) . ?
C007 C00H 1.393(3) . ?
C008 H008 0.9300 . ?
C009 C00L 1.401(3) . ?
C00A C00F 1.406(3) . ?
C00B C00G 1.362(3) . ?
C00C C00F 1.362(3) . ?
C00D C00E 1.406(3) . ?
C00D C00J 1.413(3) . ?
C00E C00G 1.417(3) . ?
C00E C00M 1.406(3) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00H C00K 1.366(3) . ?
C00I C00M 1.372(3) . ?
C00I C00O 1.393(4) . ?
C00J H00J 0.9300 . ?
C00J C00O 1.335(3) . ?
C00K H00K 0.9300 . ?
C00K C00N 1.366(3) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.342(3) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00P H00A 0.9600 . ?
C00P H00B 0.9600 . ?
C00P H00C 0.9600 . ?
C00Q H00D 0.9600 . ?
C00Q H00E 0.9600 . ?
C00Q H00I 0.9600 . ?
C00R H00P 0.9600 . ?
C00R H00Q 0.9600 . ?
C00R H00R 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C006 C008 C005 180.0(2) . . . . ?
O001 C006 C00C O002 -1.5(3) . . . . ?
O001 C006 C00C C00F 179.0(2) . . . . ?
O002 C00C C00F C00A -178.7(2) . . . . ?
N003 C009 C00L C00N 178.0(2) . . . . ?
N003 C00B C00G C00E 1.0(3) . . . . ?
N003 C00D C00E C00G -0.2(3) . . . . ?
N003 C00D C00E C00M 179.6(2) . . . . ?
N003 C00D C00J C00O -179.6(2) . . . . ?
O004 C00I C00M C00E -179.6(2) . . . . ?
O004 C00I C00O C00J 179.7(2) . . . . ?
C005 C00A C00F C00C 1.2(3) . . . . ?
C005 C00B C00G C00E -178.7(2) . . . . ?
C006 C00C C00F C00A 0.8(4) . . . . ?
C007 C009 C00L C00N -1.0(4) . . . . ?
C007 C00A C00F C00C 179.3(2) . . . . ?
C007 C00H C00K C00N -0.7(4) . . . . ?
C008 C005 C00A C007 179.69(19) . . . . ?
C008 C005 C00A C00F -2.1(3) . . . . ?
C008 C005 C00B N003 -176.47(19) . . . . ?
C008 C005 C00B C00G 3.3(4) . . . . ?
C008 C006 C00C O002 177.7(2) . . . . ?
C008 C006 C00C C00F -1.9(3) . . . . ?
C009 N003 C00B C005 -4.8(3) . . . . ?
C009 N003 C00B C00G 175.41(19) . . . . ?
C009 N003 C00D C00E -175.3(2) . . . . ?
C009 N003 C00D C00J 5.4(4) . . . . ?
C009 C007 C00A C005 -1.8(3) . . . . ?
C009 C007 C00A C00F -179.9(2) . . . . ?
C009 C007 C00H C00K 0.5(4) . . . . ?
C009 C00L C00N C00K 0.7(4) . . . . ?
C00A C005 C008 C006 1.1(3) . . . . ?
C00A C005 C00B N003 4.0(3) . . . . ?
C00A C005 C00B C00G -176.3(2) . . . . ?
C00A C007 C009 N003 1.0(3) . . . . ?
C00A C007 C009 C00L -180.0(2) . . . . ?
C00A C007 C00H C00K -179.2(2) . . . . ?
C00B N003 C009 C007 2.3(3) . . . . ?
C00B N003 C009 C00L -176.6(2) . . . . ?
C00B N003 C00D C00E 0.8(2) . . . . ?
C00B N003 C00D C00J -178.4(3) . . . . ?
C00B C005 C008 C006 -178.4(2) . . . . ?
C00B C005 C00A C007 -0.8(3) . . . . ?
C00B C005 C00A C00F 177.4(2) . . . . ?
C00C C006 C008 C005 0.9(3) . . . . ?
C00D N003 C009 C007 177.9(2) . . . . ?
C00D N003 C009 C00L -1.0(4) . . . . ?
C00D N003 C00B C005 178.62(18) . . . . ?
C00D N003 C00B C00G -1.2(2) . . . . ?
C00D C00E C00G C00B -0.5(3) . . . . ?
C00D C00E C00M C00I 0.2(4) . . . . ?
C00D C00J C00O C00I -0.5(4) . . . . ?
C00E C00D C00J C00O 1.2(4) . . . . ?
C00G C00E C00M C00I 180.0(3) . . . . ?
C00H C007 C009 N003 -178.6(2) . . . . ?
C00H C007 C009 C00L 0.4(3) . . . . ?
C00H C007 C00A C005 177.9(2) . . . . ?
C00H C007 C00A C00F -0.2(3) . . . . ?
C00H C00K C00N C00L 0.1(4) . . . . ?
C00J C00D C00E C00G 179.2(2) . . . . ?
C00J C00D C00E C00M -1.0(3) . . . . ?
C00M C00E C00G C00B 179.7(3) . . . . ?
C00M C00I C00O C00J -0.4(4) . . . . ?
C00O C00I C00M C00E 0.5(4) . . . . ?
C00P O002 C00C C006 175.2(2) . . . . ?
C00P O002 C00C C00F -5.3(3) . . . . ?
C00Q O001 C006 C008 6.6(4) . . . . ?
C00Q O001 C006 C00C -174.3(2) . . . . ?
C00R O004 C00I C00M 9.9(13) . . . . ?
C00R O004 C00I C00O -170.1(13) . . . . ?
C14 O004 C00I C00M -21(3) . . . . ?
C14 O004 C00I C00O 159(3) . . . . ?
